LAMMPS (17 Feb 2022)
# compute stress/cartesian for a flat liquid-vapor interface

units           lj
atom_style      atomic
processors      * * 1

lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region          box block 0 10 0 10 0 30
region    liquid block 0 10 0 10 10 20
create_box      1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
  2 by 2 by 1 MPI processor grid
create_atoms    1 region liquid
Created 4200 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 50.387886)
  create_atoms CPU = 0.000 seconds
mass            1 1.0

velocity        all create 0.65 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    every 20 delay 0 check no

fix             1 all nvt temp 0.7 0.7 0.2

#dump           id all atom 50 dump.flat

#dump           2 all image 25 image.*.jpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    2 pad 3

#dump           3 all movie 25 movie.mpg type type #               axes yes 0.8 0.02 view 60 -30
#dump_modify    3 pad 3

fix 2 all recenter NULL NULL 15 units lattice
compute p1 all stress/cartesian z 0.5
Adjusting first bin width for compute stress/cartesian from 0.500000 to 0.503879
fix 3 all ave/time 100 1 100 c_p1[*] file flat.out mode vector

thermo          50
thermo_style custom step temp epair emol etotal press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8]

run             1000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- compute stress/cartesian:

@article{galteland2021nanothermodynamic,
title={Nanothermodynamic description and molecular simulation of a single-phase fluid in a slit pore},
author={Galteland, Olav and Bedeaux, Dick and Kjelstrup, Signe},
journal={Nanomaterials},
volume={11},
number={1},
pages={165},
year={2021},
publisher={Multidisciplinary Digital Publishing Institute}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

  generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 36
  2 neighbor lists, perpetual/occasional/extra = 1 1 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
  (2) compute stress/cartesian, occasional, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 3.083 | 3.083 | 3.083 Mbytes
Step Temp E_pair E_mol TotEng Press c_p1[50][3] c_p1[50][4] c_p1[50][5] c_p1[50][6] c_p1[50][7] c_p1[50][8] 
       0         0.65   -6.5342767            0   -5.5595088   -1.9070205            0            0            0   -3.2273011   -3.2273011   -6.2353173 
      50   0.36842234   -6.0304191            0   -5.4779172  -0.76896135   0.17498049   0.24679132   0.30689944   -2.7166373   -3.7637224   -2.0127226 
     100   0.50896152   -6.0786202            0   -5.3153597  -0.58839893   0.23650081   0.36888111   0.20899869  0.075982565  -0.67149414   -2.0813638 
     150   0.63567071   -6.0832159            0   -5.1299368  -0.29587266   0.33559137   0.37138538   0.35269743    -0.594738  -0.64300667   -1.8205987 
     200   0.72324528   -6.0689996            0     -4.98439 -0.020342078   0.34858492   0.37486254   0.35223764  -0.41021281    0.2947434   -1.1236003 
     250   0.74387008   -6.1188743            0   -5.0033349   0.11337395   0.55467125   0.43963204    0.5365495    1.6429753    1.5080502   0.71159566 
     300   0.69112666   -6.1838992            0   -5.1474561   0.18290797    0.7992109   0.68033596   0.58700814    3.7385773    4.4487825    3.2496799 
     350   0.67772633   -6.2400592            0   -5.2237117   0.27698807   0.67830305    0.6761273   0.49704933     4.417328    4.2774375    2.9659443 
     400   0.70714238   -6.2783031            0   -5.2178421   0.41150934   0.49425756   0.60546702    0.7065831    4.0688803    3.6955596    2.4302757 
     450   0.71843478   -6.2870874            0   -5.2096918   0.57099811   0.46302073   0.39182703   0.63984313    3.2262414    4.6575131    1.7427299 
     500   0.69813385   -6.3041653            0   -5.2572139   0.53883987   0.68729617   0.59378012   0.48664837    7.3183445    5.4826447    2.4408851 
     550   0.67043069   -6.3035289            0   -5.2981223   0.36370002   0.60222672   0.48812986   0.43026583     3.150271    3.4293302    1.3715771 
     600   0.68196102     -6.26442            0    -5.241722   0.22122892   0.62489919   0.52111415   0.54877849    2.7015405    2.3052992    1.1698065 
     650   0.69413189   -6.1759937            0   -5.1350438   0.12782621   0.53663901    0.4268154   0.48481915    2.5493901    2.4516896   0.94798771 
     700   0.70034968   -6.1028735            0   -5.0525991  0.029208853   0.40182056   0.43835043    0.4079067    2.3705988    1.8595619   0.58948475 
     750   0.70266272    -6.036839            0   -4.9830959 -0.088703619   0.45987327   0.44507175   0.51137827   0.81818861   0.92355985  -0.96989084 
     800   0.68551399   -5.9410263            0   -4.9130002  -0.18134075   0.41401386   0.52006295   0.48363173   -0.5096947  -0.71814258   -1.7601911 
     850    0.6866836   -5.8390431            0   -4.8092629  -0.27593375   0.44348212    0.4806576   0.51909045  -0.35276239  -0.19119571   -1.8079633 
     900   0.67608249    -5.711593            0   -4.6977107  -0.28650991   0.41295263   0.58244529   0.51061419    1.0812494   0.85110914  -0.52125789 
     950   0.68080988   -5.6043546            0   -4.5833829  -0.29765481   0.50435084   0.49611677    0.5263358   -1.1084255  -0.87093225   -1.4488231 
    1000   0.68792271   -5.5015077            0   -4.4698694  -0.27955533   0.63890467   0.66446292   0.51353613  -0.39754859   -0.7422202  -0.84836654 
Loop time of 0.67272 on 4 procs for 1000 steps with 4200 atoms

Performance: 642168.946 tau/day, 1486.502 timesteps/s
99.2% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.42649    | 0.43416    | 0.44515    |   1.2 | 64.54
Neigh   | 0.063766   | 0.064411   | 0.065468   |   0.3 |  9.57
Comm    | 0.053491   | 0.065409   | 0.07366    |   3.2 |  9.72
Output  | 0.050856   | 0.052036   | 0.052435   |   0.3 |  7.74
Modify  | 0.054128   | 0.054608   | 0.055873   |   0.3 |  8.12
Other   |            | 0.002091   |            |       |  0.31

Nlocal:           1050 ave        1071 max        1026 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Nghost:        1952.75 ave        1977 max        1936 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Neighs:        36184.2 ave       37407 max       34670 min
Histogram: 1 0 0 0 1 0 0 1 0 1

Total # of neighbors = 144737
Ave neighs/atom = 34.46119
Neighbor list builds = 50
Dangerous builds not checked
Total wall time: 0:00:00
